N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide

C22H18F5N5O2 — CID 54315347

About N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide

N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 54315347) has the molecular formula C22H18F5N5O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 54315347
• Molecular Formula: C22H18F5N5O2
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
• SMILES: C[C@@H](N(CC#N)C(=O)c1ccc(C(F)(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H18F5N5O2/c1-14(32(9-8-28)20(33)15-2-4-16(5-3-15)22(25,26)27)21(34,11-31-13-29-12-30-31)18-7-6-17(23)10-19(18)24/h2-7,10,12-14,34H,9,11H2,1H3/t14-,21-/m1/s1
• InChIKey: SNTSOACODUPWQO-SPLOXXLWSA-N
• XLogP: 3.52
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide (CID 54315347) is N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide is C[C@@H](N(CC#N)C(=O)c1ccc(C(F)(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is SNTSOACODUPWQO-SPLOXXLWSA-N. The full InChI is InChI=1S/C22H18F5N5O2/c1-14(32(9-8-28)20(33)15-2-4-16(5-3-15)22(25,26)27)21(34,11-31-13-29-12-30-31)18-7-6-17(23)10-19(18)24/h2-7,10,12-14,34H,9,11H2,1H3/t14-,21-/m1/s1.

What are the key properties of N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide?

N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 479.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54315347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).